4-[[2-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-1-oxidanylidene-3,4-dihydroisoquinolin-8-yl]carbamoyl]cyclohexane-1-carboxylic acid

Systemtic Name: 4-[[2-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-1-oxidanylidene-3,4-dihydroisoquinolin-8-yl]carbamoyl]cyclohexane-1-carboxylic acid Openeye Name: 4-[[2-(1,3-benzodioxol-5-ylmethyl)-5-bromo-1-oxo-3,4-dihydroisoquinolin-8-yl]carbamoyl]cyclohexanecarboxylic acid CAS Name: 4-[[[2-(1,3-benzodioxol-5-ylmethyl)-5-bromo-1-oxo-3,4-dihydroisoquinolin-8-yl]amino]-oxomethyl]-1-cyclohexanecarboxylic acid IUPAC Name: 4-[[2-(1,3-benzodioxol-5-ylmethyl)-5-bromo-1-oxo-3,4-dihydroisoquinolin-8-yl]carbamoyl]cyclohexane-1-carboxylic acid Traditional Name: 4-[(5-bromo-1-keto-2-piperonyl-3,4-dihydroisoquinolin-8-yl)carbamoyl]cyclohexanecarboxylic acid Formula: C25H25BrN2O6 MolecularWeight: 529.3798

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C(=O)NC2=C3C(=C(C=C2)Br)CCN(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)O

Isomeric SMILES

C1CC(CCC1C(=O)NC2=C3C(=C(C=C2)Br)CCN(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)O

InChI

InChI=1S/C25H25BrN2O6/c26-18-6-7-19(27-23(29)15-2-4-16(5-3-15)25(31)32)22-17(18)9-10-28(24(22)30)12-14-1-8-20-21(11-14)34-13-33-20/h1,6-8,11,15-16H,2-5,9-10,12-13H2,(H,27,29)(H,31,32)